2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

C25H44N2O3 — CID 11048078

IUPAC2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC1CO1)C2=O
InChIInChI=1S/C25H44N2O3/c1-22(2)18-24(19-23(3,4)26-22)21(28)27(16-20-17-29-20)25(30-24)14-12-10-8-6-5-7-9-11-13-15-25/h20,26H,5-19H2,1-4H3
InChIKeyYPKXSQQKOYQHPK-UHFFFAOYSA-N
MW420.64 g/mol
LogP4.92
Rot. Bonds2

About 2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 11048078) has the molecular formula C25H44N2O3 and a molecular weight of 420.64 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID11048078
Molecular FormulaC25H44N2O3
Molecular Weight420.64 g/mol
Exact Mass420.34
IUPAC Name2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC1CO1)C2=O
InChIInChI=1S/C25H44N2O3/c1-22(2)18-24(19-23(3,4)26-22)21(28)27(16-20-17-29-20)25(30-24)14-12-10-8-6-5-7-9-11-13-15-25/h20,26H,5-19H2,1-4H3
InChIKeyYPKXSQQKOYQHPK-UHFFFAOYSA-N
XLogP4.92
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 11048078) is 2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for 2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)N(CC1CO1)C2=O.
What is the InChIKey of 2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is YPKXSQQKOYQHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O3/c1-22(2)18-24(19-23(3,4)26-22)21(28)27(16-20-17-29-20)25(30-24)14-12-10-8-6-5-7-9-11-13-15-25/h20,26H,5-19H2,1-4H3.
What are the key properties of 2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 420.64 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 11048078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).